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add pin to pooch version to fix data fetching #78

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Merged
hannahbaumann merged 2 commits into from
Feb 3, 2026
Merged

add pin to pooch version to fix data fetching #78

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f350c32
min pin pooch to fix data fetching
atravitz Feb 2, 2026
ce76fe7
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 2, 2026
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2 changes: 1 addition & 1 deletion environment.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ dependencies:
- pyyaml
# for testing
- coverage
- pooch
- pooch >=1.9.0 # min for https://github.com/fatiando/pooch/issues/502
- pytest
- pytest-cov
- pytest-xdist
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28 changes: 18 additions & 10 deletions src/openfe_analysis/tests/conftest.py
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@atravitz atravitz Feb 2, 2026

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changes here are from precommit

Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
import pathlib
from importlib import resources

import pathlib
import pooch
import pytest

Expand All @@ -9,41 +9,49 @@
path=POOCH_CACHE,
base_url="doi:10.5281/zenodo.17916322",
registry={
"openfe_analysis_simulation_output.tar.gz":"md5:09752f2c4e5b7744d8afdee66dbd1414",
"openfe_analysis_skipped.tar.gz": "md5:3840d044299caacc4ccd50e6b22c0880",
"openfe_analysis_simulation_output.tar.gz": "md5:09752f2c4e5b7744d8afdee66dbd1414",
"openfe_analysis_skipped.tar.gz": "md5:3840d044299caacc4ccd50e6b22c0880",
},
)


@pytest.fixture(scope="session")
def rbfe_output_data_dir() -> pathlib.Path:
ZENODO_RBFE_DATA.fetch("openfe_analysis_simulation_output.tar.gz", processor=pooch.Untar())
result_dir = pathlib.Path(POOCH_CACHE) / "openfe_analysis_simulation_output.tar.gz.untar/openfe_analysis_simulation_output/"
result_dir = (
pathlib.Path(POOCH_CACHE)
/ "openfe_analysis_simulation_output.tar.gz.untar/openfe_analysis_simulation_output/"
)
return result_dir


@pytest.fixture(scope="session")
def rbfe_skipped_data_dir() -> pathlib.Path:
ZENODO_RBFE_DATA.fetch("openfe_analysis_skipped.tar.gz", processor=pooch.Untar())
result_dir = pathlib.Path(POOCH_CACHE) / "openfe_analysis_skipped.tar.gz.untar/openfe_analysis_skipped/"
result_dir = (
pathlib.Path(POOCH_CACHE) / "openfe_analysis_skipped.tar.gz.untar/openfe_analysis_skipped/"
)
return result_dir


@pytest.fixture(scope="session")
def simulation_nc(rbfe_output_data_dir) -> pathlib.Path:
return rbfe_output_data_dir/"simulation.nc"
return rbfe_output_data_dir / "simulation.nc"


@pytest.fixture(scope="session")
def simulation_skipped_nc(rbfe_skipped_data_dir) -> pathlib.Path:
return rbfe_skipped_data_dir/"simulation.nc"
return rbfe_skipped_data_dir / "simulation.nc"


@pytest.fixture(scope="session")
def hybrid_system_pdb(rbfe_output_data_dir) -> pathlib.Path:
return rbfe_output_data_dir/"hybrid_system.pdb"
return rbfe_output_data_dir / "hybrid_system.pdb"


@pytest.fixture(scope="session")
def hybrid_system_skipped_pdb(rbfe_skipped_data_dir)->pathlib.Path:
return rbfe_skipped_data_dir/"hybrid_system.pdb"
def hybrid_system_skipped_pdb(rbfe_skipped_data_dir) -> pathlib.Path:
return rbfe_skipped_data_dir / "hybrid_system.pdb"


@pytest.fixture(scope="session")
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